tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile

C208H278Cl4F3N17O2 — CID 158632590

IUPACtert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccco2)cc1.CC(C)(C)c1cccc(-c2ncco2)c1.CC(C)(C)c1cccc(C#N)n1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ncccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)cc1Cl.Cc1cncc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.Cn1cc(-c2cc(Cl)cc(C(C)(C)C)c2)cn1.Cn1cc(-c2ccc(C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C14H17ClN2.2C14H18N2.C14H16O.C13H15NO.C11H15Cl.C11H16.C10H14ClN.2C10H13F.C10H12N2.4C10H15N.C10H14.C9H12ClN.C9H12FN.C9H13N/c1-14(2,3)12-5-10(6-13(15)7-12)11-8-16-17(4)9-11;1-14(2,3)13-7-5-11(6-8-13)12-9-15-16(4)10-12;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12;1-14(2,3)12-8-6-11(7-9-12)13-5-4-10-15-13;1-13(2,3)11-6-4-5-10(9-11)12-14-7-8-15-12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-7-6-12-9(5-8(7)11)10(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-6-4-5-8(7-11)12-9;2*1-8-5-9(7-11-6-8)10(2,3)4;2*1-8-5-6-9(11-7-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-6-4-5-7-10-8/h5-9H,1-4H3;2*5-10H,1-4H3;4-10H,1-3H3;4-9H,1-3H3;5-7H,1-4H3;5-8H,1-4H3;5-6H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;4*5-7H,1-4H3;4-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3
InChIKeyHZJMYIIGHRITNS-UHFFFAOYSA-N
MW3247.43 g/mol
LogP59.43
Rot. Bonds5

About tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile

tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile (PubChem CID 158632590) has the molecular formula C208H278Cl4F3N17O2 and a molecular weight of 3247.43 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile.

Molecular Properties

Compound Nametert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile
PubChem CID158632590
Molecular FormulaC208H278Cl4F3N17O2
Molecular Weight3247.43 g/mol
Exact Mass3243.09
IUPAC Nametert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccco2)cc1.CC(C)(C)c1cccc(-c2ncco2)c1.CC(C)(C)c1cccc(C#N)n1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ncccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)cc1Cl.Cc1cncc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.Cn1cc(-c2cc(Cl)cc(C(C)(C)C)c2)cn1.Cn1cc(-c2ccc(C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C14H17ClN2.2C14H18N2.C14H16O.C13H15NO.C11H15Cl.C11H16.C10H14ClN.2C10H13F.C10H12N2.4C10H15N.C10H14.C9H12ClN.C9H12FN.C9H13N/c1-14(2,3)12-5-10(6-13(15)7-12)11-8-16-17(4)9-11;1-14(2,3)13-7-5-11(6-8-13)12-9-15-16(4)10-12;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12;1-14(2,3)12-8-6-11(7-9-12)13-5-4-10-15-13;1-13(2,3)11-6-4-5-10(9-11)12-14-7-8-15-12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-7-6-12-9(5-8(7)11)10(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-6-4-5-8(7-11)12-9;2*1-8-5-9(7-11-6-8)10(2,3)4;2*1-8-5-6-9(11-7-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-6-4-5-7-10-8/h5-9H,1-4H3;2*5-10H,1-4H3;4-10H,1-3H3;4-9H,1-3H3;5-7H,1-4H3;5-8H,1-4H3;5-6H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;4*5-7H,1-4H3;4-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3
InChIKeyHZJMYIIGHRITNS-UHFFFAOYSA-N
XLogP59.43
TPSA232.43 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003247.43
LogP ≤ 559.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile?
The IUPAC name of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile (CID 158632590) is tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile.
What is the SMILES notation for tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile?
The canonical SMILES for tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile is CC(C)(C)c1ccc(-c2ccco2)cc1.CC(C)(C)c1cccc(-c2ncco2)c1.CC(C)(C)c1cccc(C#N)n1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ncccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)cc1Cl.Cc1cncc(C(C)(C)C)c1.Cc1cncc(C(C)(C)C)c1.Cn1cc(-c2cc(Cl)cc(C(C)(C)C)c2)cn1.Cn1cc(-c2ccc(C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.
What is the InChIKey of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile?
The InChIKey is HZJMYIIGHRITNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2.2C14H18N2.C14H16O.C13H15NO.C11H15Cl.C11H16.C10H14ClN.2C10H13F.C10H12N2.4C10H15N.C10H14.C9H12ClN.C9H12FN.C9H13N/c1-14(2,3)12-5-10(6-13(15)7-12)11-8-16-17(4)9-11;1-14(2,3)13-7-5-11(6-8-13)12-9-15-16(4)10-12;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12;1-14(2,3)12-8-6-11(7-9-12)13-5-4-10-15-13;1-13(2,3)11-6-4-5-10(9-11)12-14-7-8-15-12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-7-6-12-9(5-8(7)11)10(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-6-4-5-8(7-11)12-9;2*1-8-5-9(7-11-6-8)10(2,3)4;2*1-8-5-6-9(11-7-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)8-6-4-5-7-10-8/h5-9H,1-4H3;2*5-10H,1-4H3;4-10H,1-3H3;4-9H,1-3H3;5-7H,1-4H3;5-8H,1-4H3;5-6H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;4*5-7H,1-4H3;4-8H,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3.
What are the key properties of tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile?
tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile has a molecular weight of 3247.43 g/mol, XLogP of 59.43, 5 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-4-chloro-5-methylpyridine;4-(3-tert-butyl-5-chlorophenyl)-1-methylpyrazole;4-tert-butyl-2-chloropyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;2-tert-butyl-3-fluoropyridine;1-tert-butyl-4-methylbenzene;bis(2-tert-butyl-5-methylpyridine);bis(3-tert-butyl-5-methylpyridine);2-(4-tert-butylphenyl)furan;4-(3-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpyrazole;2-(3-tert-butylphenyl)-1,3-oxazole;2-tert-butylpyridine;6-tert-butylpyridine-2-carbonitrile is sourced from PubChem (CID 158632590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).